1,2,3-trichloro-4-(1,1-difluoroethyl)benzene

• ChemBase ID: 51395
• Molecular Formular: C8H5Cl3F2
• Molecular Mass: 245.4811064
• Monoisotopic Mass: 243.94248964
• SMILES: c1(c(c(c(cc1)C(C)(F)F)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1Cl)Cl)C(F)(F)C
• InChI: InChI=1S/C8H5Cl3F2/c1-8(12,13)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3
• InChIKey: PPSKPPQEBYJQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichloro-4-(1,1-difluoroethyl)benzene
• IUPAC Traditional name: 1,2,3-trichloro-4-(1,1-difluoroethyl)benzene
• Synonyms: 1,2,3-Trichloro-4-(1,1-difluoroethyl)benzene

Database IDs

• MDL Number: MFCD16140161
• PubChem SID: 162056158
• PubChem CID: 53407643

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4225307
• LogD (pH = 7.4): 4.4225307
• Log P: 4.4225307
• Molar Refractivity: 50.5782 cm^3
• Polarizability: 19.407236 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%